ChemSpider 2D Image | Bis(2-ethylhexyl) (4-hydroxy-3,5-dimethoxybenzyl)malonate | C28H46O7

Bis(2-ethylhexyl) (4-hydroxy-3,5-dimethoxybenzyl)malonate

  • Molecular FormulaC28H46O7
  • Average mass494.661 Da
  • Monoisotopic mass494.324341 Da
  • ChemSpider ID10135314

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(4-Hydroxy-3,5-diméthoxybenzyl)malonate de bis(2-éthylhexyle) [French] [ACD/IUPAC Name]
11527827 [Beilstein]
4Y2&1OVYR DQ CO1 EO1&VO1Y4&2 [WLN]
Bis(2-ethylhexyl) (4-hydroxy-3,5-dimethoxybenzyl)malonate [ACD/IUPAC Name]
Bis(2-ethylhexyl) 2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]propanedioate
Bis(2-ethylhexyl)-(4-hydroxy-3,5-dimethoxybenzyl)malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-, bis(2-ethylhexyl) ester [ACD/Index Name]
872182-46-2 [RN]
UNII:7D4Q5YJ8NV

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 569.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 173.1±22.2 °C
Index of Refraction: 1.494
Molar Refractivity: 137.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 7.32
ACD/LogD (pH 5.5): 7.25
ACD/BCF (pH 5.5): 189692.61
ACD/KOC (pH 5.5): 208736.64
ACD/LogD (pH 7.4): 7.25
ACD/BCF (pH 7.4): 188983.52
ACD/KOC (pH 7.4): 207956.34
Polar Surface Area: 91 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 473.9±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-011  (Modified Grain method)
    Subcooled liquid VP: 1.35E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0001291
       log Kow used: 7.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00078855 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.60E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.815E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.94  (KowWin est)
  Log Kaw used:  -10.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5116
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8484  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2555  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6880
   Biowin6 (MITI Non-Linear Model):   0.6222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0466
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.8E-007 Pa (1.35E-009 mm Hg)
  Log Koa (Koawin est  ): 18.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.7 
       Octanol/air (Koa) model:  6.08E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.9903 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.570 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.714E+005
      Log Koc:  5.673 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.766E-002  L/mol-sec
  Kb Half-Life at pH 8:     168.326  days   
  Kb Half-Life at pH 7:       4.609  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.026 (BCF = 106.2)
       log Kow used: 7.94 (estimated)

 Volatilization from Water:
    Henry LC:  8.6E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.514E+009  hours   (6.309E+007 days)
    Half-Life from Model Lake : 1.652E+010  hours   (6.883E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0056          1.14         1000       
   Water     3.24            360          1000       
   Soil      38.7            720          1000       
   Sediment  58              3.24e+003    0          
     Persistence Time: 1.57e+003 hr

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